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#$Date: 2021-07-19 11:45:04 +0300 (Mon, 19 Jul 2021) $
#$Revision: 267636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564210.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1564210
loop_
_publ_author_name
'Liu, Yong-Jie'
'Chen, Ya-Ting'
'Chen, Ming-Zhao'
'Mo, Xing-Jun'
'Huang, Chao'
'Chen, Dong-Mei'
'Zhu, Bi-Xue'
_publ_section_title
;
 Self-discriminating and counteranion-controlled self-assembly: Two
 heterochiral Cd(II) coordination polymers based on a racemic bis(pyridyl)
 ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119702
_journal_paper_doi               10.1016/j.ica.2020.119702
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C19 H15 Cd Cl2 N5 O'
_chemical_formula_sum            'C19 H15 Cd Cl2 N5 O'
_chemical_formula_weight         512.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 105.654(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8953(11)
_cell_length_b                   25.825(3)
_cell_length_c                   7.1174(8)
_cell_measurement_reflns_used    6296
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.50
_cell_volume                     1928.4(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19543
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         1.941
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0273P)²+1.3209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2970
_reflns_number_total             3785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            complex2.cif
_cod_data_source_block           q
_cod_database_code               1564210
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C16(H16), C19(H19), C18(H18), C17(H17), C1(H1), C6(H6), C2(H2),
 C9(H9), C11(H11), C12(H12), C10(H10), C4(H4A), C3(H3)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.94283(2) 0.52177(2) 0.23403(4) 0.03003(9) Uani 1 1 d . . . . .
Cl2 Cl 1.15130(8) 0.52249(4) 0.12807(13) 0.0381(2) Uani 1 1 d . . . . .
Cl1 Cl 0.98748(9) 0.43396(3) 0.41720(13) 0.0397(2) Uani 1 1 d . . . . .
N5 N 0.7294(3) 0.51915(11) 0.2424(4) 0.0336(7) Uani 1 1 d . . . . .
O1 O 0.6825(3) 0.70499(10) 0.2611(4) 0.0494(7) Uani 1 1 d . . . . .
N2 N 0.6549(3) 0.64353(12) 0.5812(4) 0.0389(7) Uani 1 1 d . . . . .
N4 N 0.3622(3) 0.62226(12) 0.2252(4) 0.0387(8) Uani 1 1 d . . . . .
H4 H 0.289728 0.615608 0.246285 0.046 Uiso 1 1 calc R . . . .
N3 N 0.5655(3) 0.65127(11) 0.4015(4) 0.0342(7) Uani 1 1 d . . . . .
N1 N 0.9151(3) 0.60765(11) 1.1038(4) 0.0372(7) Uani 1 1 d . . . . .
C15 C 0.5441(3) 0.55926(13) 0.3018(5) 0.0295(8) Uani 1 1 d . . . . .
C16 C 0.4819(3) 0.51201(13) 0.2702(5) 0.0338(9) Uani 1 1 d . . . . .
H16 H 0.399082 0.509164 0.281586 0.041 Uiso 1 1 calc R . . . .
C14 C 0.4797(3) 0.60647(13) 0.3623(5) 0.0338(8) Uani 1 1 d . . . . .
H14 H 0.459697 0.597717 0.484693 0.041 Uiso 1 1 calc R . . . .
C19 C 0.6705(3) 0.56035(13) 0.2886(5) 0.0323(8) Uani 1 1 d . . . . .
H19 H 0.715028 0.591434 0.313328 0.039 Uiso 1 1 calc R . . . .
C18 C 0.6662(3) 0.47465(14) 0.2116(5) 0.0348(8) Uani 1 1 d . . . . .
H18 H 0.707459 0.445561 0.181397 0.042 Uiso 1 1 calc R . . . .
C7 C 0.5878(4) 0.67827(13) 0.2456(5) 0.0353(9) Uani 1 1 d . . . . .
C17 C 0.5421(3) 0.46947(14) 0.2222(5) 0.0366(9) Uani 1 1 d . . . . .
H17 H 0.500273 0.437781 0.197233 0.044 Uiso 1 1 calc R . . . .
C8 C 0.4839(3) 0.67395(13) 0.0638(5) 0.0331(8) Uani 1 1 d . . . . .
C13 C 0.3695(3) 0.64819(13) 0.0604(5) 0.0351(8) Uani 1 1 d . . . . .
C1 C 0.8365(4) 0.61852(14) 0.9320(5) 0.0412(9) Uani 1 1 d . . . . .
H1 H 0.783161 0.592346 0.866633 0.049 Uiso 1 1 calc R . . . .
C5 C 0.8287(4) 0.66676(14) 0.8430(5) 0.0407(9) Uani 1 1 d . . . . .
C6 C 0.7374(4) 0.67749(15) 0.6540(6) 0.0465(10) Uani 1 1 d . . . . .
H6 H 0.740217 0.708587 0.589380 0.056 Uiso 1 1 calc R . . . .
C2 C 0.9967(4) 0.64491(16) 1.1894(6) 0.0482(10) Uani 1 1 d . . . . .
H2 H 1.054521 0.637780 1.308889 0.058 Uiso 1 1 calc R . . . .
C9 C 0.4942(4) 0.70004(14) -0.1029(6) 0.0455(10) Uani 1 1 d . . . . .
H9 H 0.569959 0.716684 -0.102253 0.055 Uiso 1 1 calc R . . . .
C11 C 0.2802(5) 0.67758(16) -0.2662(6) 0.0592(12) Uani 1 1 d . . . . .
H11 H 0.211380 0.679302 -0.376787 0.071 Uiso 1 1 calc R . . . .
C12 C 0.2673(4) 0.65140(15) -0.1043(6) 0.0464(10) Uani 1 1 d . . . . .
H12 H 0.190094 0.635882 -0.105529 0.056 Uiso 1 1 calc R . . . .
C10 C 0.3939(5) 0.70142(16) -0.2675(6) 0.0576(12) Uani 1 1 d . . . . .
H10 H 0.402071 0.718213 -0.379072 0.069 Uiso 1 1 calc R . . . .
C4 C 0.9123(4) 0.70445(15) 0.9359(6) 0.0504(11) Uani 1 1 d . . . . .
H4A H 0.909978 0.737326 0.881748 0.061 Uiso 1 1 calc R . . . .
C3 C 0.9990(4) 0.69297(16) 1.1092(6) 0.0523(11) Uani 1 1 d . . . . .
H3 H 1.058695 0.717477 1.171710 0.063 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl2 Cd1 Cl2 82.20(3) . 3_765
Cl2 Cd1 Cl1 95.32(3) . .
Cl2 Cd1 Cl1 102.61(3) . 3_766
Cl1 Cd1 Cl2 174.97(3) 3_766 3_765
Cl1 Cd1 Cl2 94.55(3) . 3_765
Cl1 Cd1 Cl1 86.50(3) . 3_766
N5 Cd1 Cl2 165.00(7) . .
N5 Cd1 Cl2 83.70(7) . 3_765
N5 Cd1 Cl1 90.85(7) . .
N5 Cd1 Cl1 91.38(7) . 3_766
N5 Cd1 N1 90.82(10) . 1_554
N1 Cd1 Cl2 84.78(7) 1_554 .
N1 Cd1 Cl2 92.64(7) 1_554 3_765
N1 Cd1 Cl1 86.41(7) 1_554 3_766
N1 Cd1 Cl1 172.75(8) 1_554 .
Cd1 Cl2 Cd1 97.80(3) . 3_765
Cd1 Cl1 Cd1 93.50(3) . 3_766
C19 N5 Cd1 122.2(2) . .
C18 N5 Cd1 119.7(2) . .
C18 N5 C19 118.0(3) . .
C6 N2 N3 121.3(3) . .
C13 N4 C14 118.1(3) . .
N2 N3 C14 108.2(3) . .
C7 N3 N2 125.1(3) . .
C7 N3 C14 119.0(3) . .
C1 N1 Cd1 122.6(2) . 1_556
C1 N1 C2 117.0(3) . .
C2 N1 Cd1 119.4(2) . 1_556
C16 C15 C14 120.5(3) . .
C16 C15 C19 116.9(3) . .
C19 C15 C14 122.4(3) . .
C17 C16 C15 120.1(3) . .
N4 C14 N3 108.0(3) . .
N4 C14 C15 115.3(3) . .
N3 C14 C15 111.5(3) . .
N5 C19 C15 123.2(3) . .
N5 C18 C17 123.2(3) . .
O1 C7 N3 122.6(3) . .
O1 C7 C8 123.4(3) . .
N3 C7 C8 113.9(3) . .
C16 C17 C18 118.5(3) . .
C13 C8 C7 121.1(3) . .
C9 C8 C7 119.4(3) . .
C9 C8 C13 119.2(3) . .
N4 C13 C8 118.1(3) . .
N4 C13 C12 122.3(3) . .
C12 C13 C8 119.5(3) . .
N1 C1 C5 123.9(4) . .
C1 C5 C6 122.0(4) . .
C4 C5 C1 117.7(4) . .
C4 C5 C6 120.3(4) . .
N2 C6 C5 118.4(4) . .
N1 C2 C3 123.1(4) . .
C10 C9 C8 120.8(4) . .
C12 C11 C10 121.1(4) . .
C11 C12 C13 119.9(4) . .
C9 C10 C11 119.4(4) . .
C3 C4 C5 119.1(4) . .
C4 C3 C2 119.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl2 2.7522(9) 3_765
Cd1 Cl2 2.5791(9) .
Cd1 Cl1 2.6512(9) 3_766
Cd1 Cl1 2.5956(9) .
Cd1 N5 2.343(3) .
Cd1 N1 2.391(3) 1_554
N5 C19 1.329(4) .
N5 C18 1.327(4) .
O1 C7 1.221(4) .
N2 N3 1.398(4) .
N2 C6 1.262(5) .
N4 C14 1.444(4) .
N4 C13 1.372(4) .
N3 C14 1.466(4) .
N3 C7 1.386(4) .
N1 C1 1.320(5) .
N1 C2 1.340(5) .
C15 C16 1.385(5) .
C15 C14 1.525(5) .
C15 C19 1.405(4) .
C16 C17 1.369(5) .
C18 C17 1.381(5) .
C7 C8 1.476(5) .
C8 C13 1.407(5) .
C8 C9 1.395(5) .
C13 C12 1.384(5) .
C1 C5 1.390(5) .
C5 C6 1.467(5) .
C5 C4 1.375(5) .
C2 C3 1.369(5) .
C9 C10 1.370(6) .
C11 C12 1.375(6) .
C11 C10 1.386(6) .
C4 C3 1.369(5) .
